This release extends the capabilities of FastROCS TK to allow for
2 types of alternative starting points: user-defined starts and starts at
heavy atoms.

The FastROCS TK algorithm involves optimizing each overlaid query and
database molecule by shape. Previously, the optimization had been performed
for 4 orientations of each database molecule around its principle axes
of inertia.

User-defined starts allow users to input starting coordinates directly.
The database molecule is now translated to each starting position
and the 4 inertial poses are optimized.

Starts at heavy atoms translate each database molecule to each heavy atom
plus the center of mass of the query molecule. Again, the 4 inertial
poses are optimized at each translation.

A new function, OEFastROCSGetNumDevices, has been
added that returns the number of GPUs currently visible. Since no
FastROCS TK objects are required, it can be used to probe a
system prior to running any queries.

A new function, OEIsDatabasePrepared, has been added
to check whether a database file has already been run through
OEPrepareFastROCSMol. This is useful for
ensuring that a database file has been prepared and also saves time by
preventing it from being prepared twice. OpenEye recommends
preparing all large databases in order to benefit from significantly
faster OEShapeDatabase.Open times.

Customers using Tesla C2050 cards and GTX cards at compute capability 2.x
may have experienced some issues with large databases of very small
molecules since compute resources were being over-allocated in some
scenarios. This issue has been resolved.

Warnings had previously been thrown for Tversky scores greater than 1.0
(shape/color). For performance reasons, components of the Tversky/Tanimoto
scores can be calculated on either the GPU or CPU. This sometimes results
in scores slightly greater than 1.0. Customers should be aware of this
possibility when handling scores. A warning is now thrown if a score is
greater than 1.2.

When opening an OEShapeDatabase object, the presence
of invalid molecules now results in a warning rather than error.

karma.py can now handle databases with molecules that don’t have titles.
A unique title is given to each untitled molecule.